3,5-Dimethylisoxazole-4-carbonyl chloride

C₆H₆ClNO₂CAS 31301-45-8159.57 g/mol

Open in Covalent MOL file

Acyl halide

Properties

Molecular formula: C₆H₆ClNO₂
Molar mass: 159.57 g/mol
Exact mass: 159.0087 Da
logP: 1.67Crippen estimate
Polar surface area: 43.1 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Danger

H290 May be corrosive to metals12.5% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H318 Causes serious eye damage12.5% of notifiers
H335 May cause respiratory irritation25% of notifiers

Aggregated from 8 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P234, P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P363, P390, P403+P233, P405, P406, P501

Identifiers

CAS number

31301-45-8

SMILES

CC1=C(C(=NO1)C)C(=O)Cl

InChIKey

MPYGFFPGJMGVSW-UHFFFAOYSA-N

InChI

InChI=1S/C6H6ClNO2/c1-3-5(6(7)9)4(2)10-8-3/h1-2H3

Weigh it out

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Work with 3,5-Dimethylisoxazole-4-carbonyl chloride

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3,5-Dimethyl-4-isoxazolecarboxylic acid2510-36-358 % similar 5-Methyl-3-phenylisoxazole-4-carbonyl chloride16883-16-255 % similar 3-(2,6-Dichlorophenyl)-5-methyl-4-isoxazolecarbonyl chloride4462-55-953 % similar 3-(2-Chlorophenyl)-5-methylisoxazole-4-carbonyl chloride25629-50-950 % similar 3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonyl chloride69399-79-746 % similar 5-Methyl-1,2-oxazole-4-carbonyl chloride67305-24-244 % similar 5-Methyl-3-isoxazolecarbonyl chloride39499-34-841 % similar 3,5-Dimethylisoxazole-4-sulfonyl chloride80466-79-141 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Methyl 3-chloro-1H-pyrrole-2-carboxylate226410-00-0 Picolinic acid hydrochloride636-80-6

Elsewhere

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